8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C25H30N4O2 — CID 11553516

IUPAC8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)NC1=O
InChIInChI=1S/C25H30N4O2/c1-25(2)24(30)27-21-10-5-11-22(23(21)31-25)29-15-13-28(14-16-29)12-6-7-18-17-26-20-9-4-3-8-19(18)20/h3-5,8-11,17,26H,6-7,12-16H2,1-2H3,(H,27,30)
InChIKeyNXIWXBJHNOSEDP-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.03
Rot. Bonds5

About 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 11553516) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID11553516
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)NC1=O
InChIInChI=1S/C25H30N4O2/c1-25(2)24(30)27-21-10-5-11-22(23(21)31-25)29-15-13-28(14-16-29)12-6-7-18-17-26-20-9-4-3-8-19(18)20/h3-5,8-11,17,26H,6-7,12-16H2,1-2H3,(H,27,30)
InChIKeyNXIWXBJHNOSEDP-UHFFFAOYSA-N
XLogP4.03
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2-methylphenyl]morpholine
CID 10295535
5-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-1,2,3,4-tetrahydroquinoline;hydrochloride
CID 11567753
3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1H-indole
CID 19610450
7-hydroxy-6-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one
CID 21190411
3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole
CID 10113204
3-[2-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-N,N-dimethylaniline
CID 10226137
8-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one;2-hydroxy-5-methylbenzoic acid
CID 159660878
3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole
CID 10276872
4-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]-2,1,3-benzothiadiazole
CID 141091044
3-[2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]-N,N-dimethylaniline
CID 10298788
2-[2-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-oxazole
CID 155606108
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 11553516) is 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccccc34)CC2)NC1=O.
What is the InChIKey of 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is NXIWXBJHNOSEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-25(2)24(30)27-21-10-5-11-22(23(21)31-25)29-15-13-28(14-16-29)12-6-7-18-17-26-20-9-4-3-8-19(18)20/h3-5,8-11,17,26H,6-7,12-16H2,1-2H3,(H,27,30).
What are the key properties of 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 418.54 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11553516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).